A parallel quasi-four-component relativistic DFT implementation reaches periodic systems of 3,383 atoms with near-ideal scaling between 336 and 672 CPU cores.
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A Large-scale Parallel Implementation of Quasi-Four-Component Relativistic Density Functional Theory with Numeric Atom-centered Orbitals
A parallel quasi-four-component relativistic DFT implementation reaches periodic systems of 3,383 atoms with near-ideal scaling between 336 and 672 CPU cores.